4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide

C26H29N5O3 — CID 58441002

IUPAC4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc3n(n2)CCN3c2ccc3c(c2)CCN(C)C3=O)cc1
InChIInChI=1S/C26H29N5O3/c1-3-4-15-34-21-8-5-18(6-9-21)25(32)27-23-17-24-30(13-14-31(24)28-23)20-7-10-22-19(16-20)11-12-29(2)26(22)33/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,27,28,32)
InChIKeyGUKDRHWLVHHSBE-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.09
Rot. Bonds7

About 4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide

4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide (PubChem CID 58441002) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide
PubChem CID58441002
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc3n(n2)CCN3c2ccc3c(c2)CCN(C)C3=O)cc1
InChIInChI=1S/C26H29N5O3/c1-3-4-15-34-21-8-5-18(6-9-21)25(32)27-23-17-24-30(13-14-31(24)28-23)20-7-10-22-19(16-20)11-12-29(2)26(22)33/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,27,28,32)
InChIKeyGUKDRHWLVHHSBE-UHFFFAOYSA-N
XLogP4.09
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(butylamino)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide
CID 58440985
N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-2-thiophen-3-ylacetamide
CID 58441149
tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate
CID 58440981
(2S)-1-[5-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
CID 58440687
4-butoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2269315
N-(1-acetyl-2,3-dihydroindol-5-yl)-4-butoxybenzamide
CID 42423988
N-(4-butoxyphenyl)-4-(3,5-diphenylpyrazol-1-yl)benzamide
CID 4862276
4-butoxy-N-(1,2-oxazol-3-yl)benzamide
CID 25236391
4-butoxy-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280450
4-butoxy-N-(6-chloropyridazin-3-yl)benzamide
CID 115608608
4-butoxy-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687807
N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine
CID 142931385

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
The IUPAC name of 4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide (CID 58441002) is 4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide is CCCCOc1ccc(C(=O)Nc2cc3n(n2)CCN3c2ccc3c(c2)CCN(C)C3=O)cc1.
What is the InChIKey of 4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
The InChIKey is GUKDRHWLVHHSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-3-4-15-34-21-8-5-18(6-9-21)25(32)27-23-17-24-30(13-14-31(24)28-23)20-7-10-22-19(16-20)11-12-29(2)26(22)33/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,27,28,32).
What are the key properties of 4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide is sourced from PubChem (CID 58441002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).